4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 839858
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-6-2-5-9-19(15)27-16-10-12-25(13-11-16)21(26)18-8-4-3-7-17(18)20-22-14-23-24-20/h2-9,14,16H,10-13H2,1H3,(H,22,23,24)
• InChIKey: AWZWPAGVUBELJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.823846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.343397
• LogD (pH = 7.4): 3.3278754
• Log P: 3.3436382
• 摩尔折射率: 116.2278 cm^3
• 极化性: 39.880005 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4